1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone

C24H20ClN5OS3 — CID 14987064

About 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone

1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone (PubChem CID 14987064) has the molecular formula C24H20ClN5OS3 and a molecular weight of 526.11 g/mol. Its IUPAC name is 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone
• PubChem CID: 14987064
• Molecular Formula: C24H20ClN5OS3
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.05
• IUPAC Name: 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)CSc1cccs1)C3
• InChI: InChI=1S/C24H20ClN5OS3/c1-14-27-28-19-11-26-23(15-5-2-3-6-17(15)25)22-16-8-9-29(12-18(16)34-24(22)30(14)19)20(31)13-33-21-7-4-10-32-21/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: VECFIMOZTOZVLN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 63.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone?

The IUPAC name of 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone (CID 14987064) is 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone.

What is the SMILES notation for 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone?

The canonical SMILES for 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=O)CSc1cccs1)C3.

What is the InChIKey of 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone?

The InChIKey is VECFIMOZTOZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5OS3/c1-14-27-28-19-11-26-23(15-5-2-3-6-17(15)25)22-16-8-9-29(12-18(16)34-24(22)30(14)19)20(31)13-33-21-7-4-10-32-21/h2-7,10H,8-9,11-13H2,1H3.

What are the key properties of 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone?

1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone has a molecular weight of 526.11 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-thiophen-2-ylsulfanylethanone is sourced from PubChem (CID 14987064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).